CID 3059740

Brn 4513712

Structural Information

Molecular Formula
C16H11BrO4
SMILES
C1=CC(=CC=C1C2C3=C(C=CC(=C3)CC(=O)O)OC2=O)Br
InChI
InChI=1S/C16H11BrO4/c17-11-4-2-10(3-5-11)15-12-7-9(8-14(18)19)1-6-13(12)21-16(15)20/h1-7,15H,8H2,(H,18,19)
InChIKey
FROHBUUEEHFKTR-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-2-oxo-3H-1-benzofuran-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.98407 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.99135 172.5
[M+Na]+ 368.97329 184.1
[M-H]- 344.97679 182.4
[M+NH4]+ 364.01789 190.3
[M+K]+ 384.94723 173.6
[M+H-H2O]+ 328.98133 172.4
[M+HCOO]- 390.98227 190.5
[M+CH3COO]- 404.99792 204.7
[M+Na-2H]- 366.95874 175.9
[M]+ 345.98352 192.8
[M]- 345.98462 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.